1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol

• ChemBase编号: 568278
• 分子式: C24H42N4O3
• 平均质量: 434.61528
• 单一同位素质量: 434.32569122
• SMILES: N1(CCN(Cc2cc(c(OCC(CN3CCN(CC3)CC)O)cc2)OC)CC1)C(C)C
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CN1CCN(CC1)C(C)C)O
• InChI: InChI=1S/C24H42N4O3/c1-5-25-8-10-27(11-9-25)18-22(29)19-31-23-7-6-21(16-24(23)30-4)17-26-12-14-28(15-13-26)20(2)3/h6-7,16,20,22,29H,5,8-15,17-19H2,1-4H3
• InChIKey: YNXLMDDDJGOXTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethylpiperazin-1-yl)-3-(2-methoxy-4-{[4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
• IUPAC传统名: 1-(4-ethylpiperazin-1-yl)-3-{4-[(4-isopropylpiperazin-1-yl)methyl]-2-methoxyphenoxy}propan-2-ol
• 别名: 1-(4-ethyl-1-piperazinyl)-3-{4-[(4-isopropyl-1-piperazinyl)methyl]-2-methoxyphenoxy}-2-propanol

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.9305713
• LogD (pH = 7.4): -0.4492772
• Log P: 1.8120397
• 摩尔折射率: 127.5249 cm^3
• 极化性: 50.098896 Å^3
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.73
• LOG S: 0.2
• 极化表面积: 51.65 Å^2
• 可自由旋转的化学键: 7